(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid

C10H15N3O3S — CID 54963020

IUPAC(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(2)8(9(14)15)13-10(16)12-5-7-11-3-4-17-7/h3-4,6,8H,5H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyCCICYXFZWNNPHB-QMMMGPOBSA-N
MW257.31 g/mol
LogP1.05
Rot. Bonds5

About (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54963020) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID54963020
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(2)8(9(14)15)13-10(16)12-5-7-11-3-4-17-7/h3-4,6,8H,5H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyCCICYXFZWNNPHB-QMMMGPOBSA-N
XLogP1.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722
5-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanoic acid
CID 82848501
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 82749098
ethane;N-(1,3-thiazol-2-ylmethyl)acetamide
CID 177244063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
CID 119212051

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid (CID 54963020) is (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NCc1nccs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is CCICYXFZWNNPHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(2)8(9(14)15)13-10(16)12-5-7-11-3-4-17-7/h3-4,6,8H,5H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).